# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:31:11 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-oxododecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)CC(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 3LA  3LA  '3-oxododecanoic acid     '  ligand  36  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3LA
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 3LA  O21   O  O      0  -0.596   4.2381  -0.0201  -1.8483
 3LA  O22   O  OC    -1  -0.606   5.9377  -1.3640  -1.3109
 3LA  C21   C  C      0   0.435   4.9185  -0.7010  -1.0587
 3LA  C22   C  CH2    0  -0.715   4.4399  -0.7265   0.4193
 3LA  C23   C  C      0   0.425   3.2102   0.1160   0.5883
 3LA  C24   C  CH2    0  -0.562   1.8965  -0.5766   0.3428
 3LA  C25   C  CH2    0  -0.416   0.6699   0.3195   0.3483
 3LA  C26   C  CH2    0  -0.413  -0.6153  -0.4720   0.1389
 3LA  C27   C  CH2    0  -0.412  -1.8682   0.3937   0.1811
 3LA  C28   C  CH2    0  -0.411  -3.1510  -0.4024  -0.0230
 3LA  C29   C  CH2    0  -0.411  -4.4106   0.4522   0.0439
 3LA  C30   C  CH2    0  -0.406  -5.6903  -0.3481  -0.1619
 3LA  C31   C  CH2    0  -0.418  -6.9540   0.5002  -0.0863
 3LA  C32   C  CH3    0  -0.662  -8.2238  -0.3113  -0.3018
 3LA  O15   O  O      0  -0.428   3.2754   1.2843   0.9099
 3LA  H221  H  HCH2   0   0.251   4.2465  -1.7640   0.7062
 3LA  H222  H  HCH2   0   0.259   5.2423  -0.3542   1.0615
 3LA  H241  H  HCH2   0   0.257   1.9738  -1.1277  -0.5999
 3LA  H242  H  HCH2   0   0.255   1.8024  -1.3517   1.1139
 3LA  H251  H  HCH2   0   0.216   0.6122   0.8607   1.2969
 3LA  H252  H  HCH2   0   0.217   0.7630   1.0793  -0.4333
 3LA  H261  H  HCH2   0   0.209  -0.5699  -0.9978  -0.8216
 3LA  H262  H  HCH2   0   0.208  -0.6906  -1.2510   0.9060
 3LA  H271  H  HCH2   0   0.206  -1.9134   0.9159   1.1436
 3LA  H272  H  HCH2   0   0.207  -1.7979   1.1744  -0.5843
 3LA  H281  H  HCH2   0   0.206  -3.1112  -0.9139  -0.9914
 3LA  H282  H  HCH2   0   0.206  -3.2103  -1.1928   0.7337
 3LA  H291  H  HCH2   0   0.206  -4.4513   0.9603   1.0142
 3LA  H292  H  HCH2   0   0.206  -4.3527   1.2449  -0.7104
 3LA  H301  H  HCH2   0   0.205  -5.6518  -0.8517  -1.1347
 3LA  H302  H  HCH2   0   0.205  -5.7450  -1.1451   0.5883
 3LA  H311  H  HCH2   0   0.210  -6.9963   0.9992   0.8871
 3LA  H312  H  HCH2   0   0.210  -6.8988   1.2985  -0.8331
 3LA  H321  H  HCH3   0   0.215  -8.2193  -0.7957  -1.2803
 3LA  H322  H  HCH3   0   0.215  -8.3243  -1.0956   0.4511
 3LA  H323  H  HCH3   0   0.225  -9.1160   0.3139  -0.2484

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 3LA  O21  C21   deloc   1.245  0.020  1.245
 3LA  O22  C21   deloc   1.242  0.020  1.242
 3LA  C21  C22   single  1.554  0.020  1.554
 3LA  C22  C23   single  1.500  0.020  1.500
 3LA  C23  C24   single  1.505  0.020  1.505
 3LA  C23  O15   double  1.214  0.020  1.214
 3LA  C24  C25   single  1.519  0.020  1.519
 3LA  C25  C26   single  1.524  0.020  1.524
 3LA  C26  C27   single  1.524  0.020  1.524
 3LA  C27  C28   single  1.523  0.020  1.523
 3LA  C28  C29   single  1.524  0.020  1.524
 3LA  C29  C30   single  1.523  0.020  1.523
 3LA  C30  C31   single  1.524  0.020  1.524
 3LA  C31  C32   single  1.522  0.020  1.522
 3LA  C22  H221  single  0.970  0.020  1.090
 3LA  C22  H222  single  0.970  0.020  1.090
 3LA  C24  H241  single  0.970  0.020  1.090
 3LA  C24  H242  single  0.970  0.020  1.090
 3LA  C25  H251  single  0.970  0.020  1.090
 3LA  C25  H252  single  0.970  0.020  1.090
 3LA  C26  H261  single  0.970  0.020  1.090
 3LA  C26  H262  single  0.970  0.020  1.090
 3LA  C27  H271  single  0.970  0.020  1.090
 3LA  C27  H272  single  0.970  0.020  1.090
 3LA  C28  H281  single  0.970  0.020  1.090
 3LA  C28  H282  single  0.970  0.020  1.090
 3LA  C29  H291  single  0.970  0.020  1.090
 3LA  C29  H292  single  0.970  0.020  1.090
 3LA  C30  H301  single  0.970  0.020  1.090
 3LA  C30  H302  single  0.970  0.020  1.090
 3LA  C31  H311  single  0.970  0.020  1.090
 3LA  C31  H312  single  0.970  0.020  1.090
 3LA  C32  H321  single  0.970  0.020  1.090
 3LA  C32  H322  single  0.970  0.020  1.090
 3LA  C32  H323  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3LA  C22   C21  O22   115.93  3.000
 3LA  C22   C21  O21   116.35  3.000
 3LA  O22   C21  O21   127.72  3.000
 3LA  H222  C22  H221  107.38  3.000
 3LA  H222  C22  C23   110.14  3.000
 3LA  H221  C22  C23   110.99  3.000
 3LA  H222  C22  C21   109.10  3.000
 3LA  H221  C22  C21   108.64  3.000
 3LA  C23   C22  C21   110.52  3.000
 3LA  O15   C23  C24   122.21  3.000
 3LA  O15   C23  C22   121.77  3.000
 3LA  C24   C23  C22   116.02  3.000
 3LA  H242  C24  H241  104.80  3.000
 3LA  H242  C24  C25   110.18  3.000
 3LA  H241  C24  C25   110.93  3.000
 3LA  H242  C24  C23   106.57  3.000
 3LA  H241  C24  C23   108.08  3.000
 3LA  C25   C24  C23   115.64  3.000
 3LA  H252  C25  H251  106.29  3.000
 3LA  H252  C25  C26   109.53  3.000
 3LA  H251  C25  C26   109.38  3.000
 3LA  H252  C25  C24   109.78  3.000
 3LA  H251  C25  C24   109.73  3.000
 3LA  C26   C25  C24   111.97  3.000
 3LA  H262  C26  H261  105.98  3.000
 3LA  H262  C26  C27   109.15  3.000
 3LA  H261  C26  C27   109.33  3.000
 3LA  H262  C26  C25   109.33  3.000
 3LA  H261  C26  C25   109.56  3.000
 3LA  C27   C26  C25   113.24  3.000
 3LA  H272  C27  H271  106.06  3.000
 3LA  H272  C27  C28   109.44  3.000
 3LA  H271  C27  C28   109.39  3.000
 3LA  H272  C27  C26   109.44  3.000
 3LA  H271  C27  C26   109.21  3.000
 3LA  C28   C27  C26   113.07  3.000
 3LA  H282  C28  H281  105.99  3.000
 3LA  H282  C28  C29   109.24  3.000
 3LA  H281  C28  C29   109.30  3.000
 3LA  H282  C28  C27   109.27  3.000
 3LA  H281  C28  C27   109.38  3.000
 3LA  C29   C28  C27   113.40  3.000
 3LA  H292  C29  H291  106.03  3.000
 3LA  H292  C29  C30   109.35  3.000
 3LA  H291  C29  C30   109.39  3.000
 3LA  H292  C29  C28   109.38  3.000
 3LA  H291  C29  C28   109.25  3.000
 3LA  C30   C29  C28   113.20  3.000
 3LA  H302  C30  H301  105.97  3.000
 3LA  H302  C30  C31   109.24  3.000
 3LA  H301  C30  C31   109.21  3.000
 3LA  H302  C30  C29   109.36  3.000
 3LA  H301  C30  C29   109.38  3.000
 3LA  C31   C30  C29   113.42  3.000
 3LA  H312  C31  H311  106.04  3.000
 3LA  H312  C31  C32   109.52  3.000
 3LA  H311  C31  C32   109.67  3.000
 3LA  H312  C31  C30   109.29  3.000
 3LA  H311  C31  C30   109.27  3.000
 3LA  C32   C31  C30   112.82  3.000
 3LA  H323  C32  H322  107.62  3.000
 3LA  H323  C32  H321  107.55  3.000
 3LA  H322  C32  H321  107.45  3.000
 3LA  H323  C32  C31   111.70  3.000
 3LA  H322  C32  C31   111.23  3.000
 3LA  H321  C32  C31   111.09  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 3LA  Var_01  C23   C22  C21  O21    -0.25  30.0  3
 3LA  Var_02  C24   C23  C22  C21    87.79  30.0  3
 3LA  Var_03  C25   C24  C23  C22  -172.79  30.0  3
 3LA  Var_04  C26   C25  C24  C23  -178.08  30.0  3
 3LA  Var_05  C27   C26  C25  C24   178.27  30.0  3
 3LA  Var_06  C28   C27  C26  C25  -179.77  30.0  3
 3LA  Var_07  C29   C28  C27  C26   178.92  30.0  3
 3LA  Var_08  C30   C29  C28  C27   179.95  30.0  3
 3LA  Var_09  C31   C30  C29  C28   179.60  30.0  3
 3LA  Var_10  C32   C31  C30  C29   179.67  30.0  3
 3LA  Var_11  H321  C32  C31  C30   -59.65  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3LA  plan-1  C22  0.020
 3LA  plan-1  C23  0.020
 3LA  plan-1  C24  0.020
 3LA  plan-1  O15  0.020
 3LA  plan-2  O21  0.020
 3LA  plan-2  O22  0.020
 3LA  plan-2  C21  0.020
 3LA  plan-2  C22  0.020

